5-hydroxy-6,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 304694
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: c1(c(cc2c(c1O)ccc(=O)o2)OC)OC
• Canonical SMILES: COc1cc2oc(=O)ccc2c(c1OC)O
• InChI: InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)10(13)11(8)15-2/h3-5,13H,1-2H3
• InChIKey: KCPNDUHAXDHRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-6,7-dimethoxychromen-2-one
• Synonyms: 5-Hydroxy-6,7-dimethoxycoumarin; Tomentin

Database IDs

• CAS Number: 28449-62-9

CALCULATED PROPERTIES

• Acid pKa: 8.113314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1634032
• LogD (pH = 7.4): 1.0882678
• Log P: 1.1644517
• Molar Refractivity: 56.4559 cm^3
• Polarizability: 21.411474 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder